General Information of the Compound
Compound ID
CP0150232
Compound Name
Sm4
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Structure
Formula
C19H16O3
Molecular Weight
292.334
Canonical SMILES
OC(=O)c1c(O)cccc1CCc1ccc2ccccc2c1
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InChI
InChI=1S/C19H16O3/c20-17-7-3-6-15(18(17)19(21)22)11-9-13-8-10-14-4-1-2-5-16(14)12-13/h1-8,10,12,20H,9,11H2,(H,21,22)
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InChIKey
GGVFBUYNEPBFQT-UHFFFAOYSA-N
Physicochemical Property
logP
4.0288
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 46735335
SID: 163594519
ChEMBL ID
CHEMBL2334661
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06898, Transcription factor SOX-18
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000749 HUVEC-C Homo sapiens (Human)  4
1
IC50 = 3300 nM
   TI
   LI
   LO
   TS
2
IC50 = 15500 nM
   TI
   LI
   LO
   TS
3
IC50 = 19600 nM
   TI
   LI
   LO
   TS
4
IC50 = 65900 nM
   TI
   LI
   LO
   TS
Protein ID: PT06896, Transcription factor SOX-18
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 5200 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 97500 nM
   TI
   LI
   LO
   TS